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ZINC 12

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ZINC Item

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36755291

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.73	3.65	-9.42	1	4	0	59	190.202	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	1.69	-49.57	0	4	-1	62	189.194	2	↓ MOL2 SDF SMILES Flexibase

36755333

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.95	4.47	-8.9	1	4	0	59	204.229	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.41	2.51	-49.82	0	4	-1	62	203.221	2	↓ MOL2 SDF SMILES Flexibase

36755360

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.66	4.37	-7.73	1	4	0	59	269.098	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.12	2.41	-44.53	0	4	-1	62	268.09	2	↓ MOL2 SDF SMILES Flexibase

36755409

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.21	4.27	-9.87	1	4	0	59	204.229	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	2.13	-50.06	0	4	-1	62	203.221	2	↓ MOL2 SDF SMILES Flexibase

36755446

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.44	5.1	-9.58	1	4	0	59	218.256	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.89	2.94	-50.35	0	4	-1	62	217.248	2	↓ MOL2 SDF SMILES Flexibase

36755470

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.15	4.99	-8.72	1	4	0	59	283.125	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	2.85	-44.95	0	4	-1	62	282.117	2	↓ MOL2 SDF SMILES Flexibase

36755540

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.17	5.15	-7.44	1	4	0	59	283.125	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.62	3.2	-44.41	0	4	-1	62	282.117	3	↓ MOL2 SDF SMILES Flexibase

36755556

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.88	4.67	-9.78	1	4	0	59	218.256	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.34	2.88	-50.51	0	4	-1	62	217.248	2	↓ MOL2 SDF SMILES Flexibase

36755572

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.10	5.49	-9.53	1	4	0	59	232.283	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	3.7	-50.83	0	4	-1	62	231.275	2	↓ MOL2 SDF SMILES Flexibase

36755585

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.81	5.39	-8.63	1	4	0	59	297.152	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.27	3.6	-45.45	0	4	-1	62	296.144	2	↓ MOL2 SDF SMILES Flexibase

54445478

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.54	1.07	-11.56	3	5	0	85	177.163	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 111050
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 111050 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=111050&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "111050"        

    });
</script>

ZINC 12

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